(E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

C18H14BrNO2 — CID 56683800

IUPAC(E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)n2ccc3cc(Br)ccc32)cc1
InChIInChI=1S/C18H14BrNO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+
InChIKeyFRTDBJZEHXYNMP-RUDMXATFSA-N
MW356.22 g/mol
LogP4.77
Rot. Bonds3

About (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 56683800) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID56683800
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name(E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)n2ccc3cc(Br)ccc32)cc1
InChIInChI=1S/C18H14BrNO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+
InChIKeyFRTDBJZEHXYNMP-RUDMXATFSA-N
XLogP4.77
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 56683800) is (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)n2ccc3cc(Br)ccc32)cc1.
What is the InChIKey of (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is FRTDBJZEHXYNMP-RUDMXATFSA-N. The full InChI is InChI=1S/C18H14BrNO2/c1-22-16-6-2-13(3-7-16)4-9-18(21)20-11-10-14-12-15(19)5-8-17(14)20/h2-12H,1H3/b9-4+.
What are the key properties of (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 356.22 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 56683800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).